Structural and dynamical heterogeneity of stable and metastable water

G.G. Malenkov

Physica A: Statistical Mechanics and its Applications, 2002, vol. 314, issue 1, 477-484

Abstract: Computer simulation of water of various densities over wide range of temperatures (including far below 0°C) revealed structural heterogeneity of the simulated systems. This heterogeneity is manifested by non-uniform space distribution of molecules with close values of quantities, characterizing their local environment. Tetrahedricity index, Voronoı̈ polyhedron volume and total potential energy were chosen as such quantities. Molecules with high or low values of these quantities group together forming ramifying clusters, piercing the volume of the system. Correlation between values of different characteristics of local environment is feeble, if any. Dynamics (amplitude of vibration, diffusion coefficient) of molecules with high and low values of characteristics of local environment is different.

Keywords: Structure of water; Molecular dynamics; Supercooled water (search for similar items in EconPapers)
Date: 2002
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:314:y:2002:i:1:p:477-484

DOI: 10.1016/S0378-4371(02)01085-3

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